3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 625481
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-8-4-5-11-20(17)18-9-6-10-19(14-18)23-21(26)25-13-7-12-22(27,16-25)15-24(2)3/h4-6,8-11,14,27H,7,12-13,15-16H2,1-3H3,(H,23,26)
• InChIKey: LGJCEYPQIPJFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(2-methylphenyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2'-methylbiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0062637758
• LogD (pH = 7.4): 1.6032606
• Log P: 3.2032852
• 摩尔折射率: 110.9807 cm^3
• 极化性: 43.391354 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4